2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

• ChemBase ID: 562118
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: C(=O)(N(CC1(CC1)CO)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)14(12-4-6-13(17)7-5-12)15(21)19(3)10-16(11-20)8-9-16/h4-7,14,20H,8-11H2,1-3H3
• InChIKey: GWZAQOLLUPZBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• Synonyms: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30219138
• LogD (pH = 7.4): 1.1018051
• Log P: 1.2655005
• Molar Refractivity: 80.3774 cm^3
• Polarizability: 31.033047 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -2.27
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6